ACCESSION: MSBNK-RIKEN_IMS-LQB00616
RECORD_TITLE: PE 42:10; LC-ESI-QTOF; MS2
DATE: 2016.10.03
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse heart; TwoDicalId=246; MgfFile=160902_Heart_AA_Neg_20; MgfId=722

CH$NAME: PE 42:10
CH$COMPOUND_CLASS: PE
CH$FORMULA: C₄₇H₇₄NO₈P
CH$EXACT_MASS: 812.0839999999998
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30,34,36,45H,3-4,9-10,15-16,21,23,26,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-
CH$LINK: INCHIKEY LMWGIQYUPHCPHA-GGLIIMCGSA-N
CH$LINK: PUBCHEM CID:138203689

AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.866551
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 810.5032

PK$SPLASH: splash10-03di-0034000090-052898b9de54295b3ab7
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  152.994 50 29
  196.034 20 11
  229.194 40 23
  259.241 80 46
  281.239 23 13
  283.232 102 59
  283.242 366 214
  283.261 347 203
  283.27 64 37
  303.233 765 448
  327.23 877 514
  419.246 80 46
  419.27 91 53
  437.274 20 11
  450.298 20 11
  500.278 101 59
  723.497 203 118
  736.546 20 11
  792.55 40 23
  807.968 21 12
  810.484 413 242
  810.5 1706 999
  810.516 589 345
  810.542 258 151
  810.582 70 41
//